(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione

C37H47NO6 — CID 58946290

IUPAC(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione
SMILESCC1(C)OC(C)(C)C2C(=O)c3ccc4[nH]c5c(c4c3CC21)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)OC3CC[C@]2(C)[C@@]51C
InChIInChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3/t18-,23?,26?,28?,31-,35+,36+,37+/m0/s1
InChIKeyZJPLUANLVMEQNI-BBHRZXGKSA-N
MW601.78 g/mol
LogP5.52
Rot. Bonds1

About (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione

(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione (PubChem CID 58946290) has the molecular formula C37H47NO6 and a molecular weight of 601.78 g/mol. Its IUPAC name is (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione.

Molecular Properties

Compound Name(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione
PubChem CID58946290
Molecular FormulaC37H47NO6
Molecular Weight601.78 g/mol
Exact Mass601.34
IUPAC Name(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione
SMILESCC1(C)OC(C)(C)C2C(=O)c3ccc4[nH]c5c(c4c3CC21)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)OC3CC[C@]2(C)[C@@]51C
InChIInChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3/t18-,23?,26?,28?,31-,35+,36+,37+/m0/s1
InChIKeyZJPLUANLVMEQNI-BBHRZXGKSA-N
XLogP5.52
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione?
The IUPAC name of (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione (CID 58946290) is (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione.
What is the SMILES notation for (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione?
The canonical SMILES for (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione is CC1(C)OC(C)(C)C2C(=O)c3ccc4[nH]c5c(c4c3CC21)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)OC3CC[C@]2(C)[C@@]51C.
What is the InChIKey of (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione?
The InChIKey is ZJPLUANLVMEQNI-BBHRZXGKSA-N. The full InChI is InChI=1S/C37H47NO6/c1-32(2,41)31-25(39)17-22-26(43-31)12-13-35(7)36(8)18(11-14-37(22,35)42)15-21-27-20-16-23-28(34(5,6)44-33(23,3)4)29(40)19(20)9-10-24(27)38-30(21)36/h9-10,17-18,23,26,28,31,38,41-42H,11-16H2,1-8H3/t18-,23?,26?,28?,31-,35+,36+,37+/m0/s1.
What are the key properties of (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione?
(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione has a molecular weight of 601.78 g/mol, XLogP of 5.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),10,18(30),19(27),28-pentaene-9,26-dione is sourced from PubChem (CID 58946290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).